4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide

C17H25BrFN5O — CID 67157408

IUPAC4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C17H25BrFN5O/c1-4-7-24-14(15(18)13(11-20)22-24)10-17(19)5-8-23(9-6-17)16(25)21-12(2)3/h12H,4-10H2,1-3H3,(H,21,25)
InChIKeyGBYFPOCFEDRXHP-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.39
Rot. Bonds5

About 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide

4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 67157408) has the molecular formula C17H25BrFN5O and a molecular weight of 414.32 g/mol. Its IUPAC name is 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID67157408
Molecular FormulaC17H25BrFN5O
Molecular Weight414.32 g/mol
Exact Mass413.12
IUPAC Name4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C17H25BrFN5O/c1-4-7-24-14(15(18)13(11-20)22-24)10-17(19)5-8-23(9-6-17)16(25)21-12(2)3/h12H,4-10H2,1-3H3,(H,21,25)
InChIKeyGBYFPOCFEDRXHP-UHFFFAOYSA-N
XLogP3.39
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide (CID 67157408) is 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide is CCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(=O)NC(C)C)CC1.
What is the InChIKey of 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is GBYFPOCFEDRXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN5O/c1-4-7-24-14(15(18)13(11-20)22-24)10-17(19)5-8-23(9-6-17)16(25)21-12(2)3/h12H,4-10H2,1-3H3,(H,21,25).
What are the key properties of 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide?
4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 414.32 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-cyano-2-propylpyrazol-3-yl)methyl]-4-fluoro-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 67157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).